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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Insertion Reaction of Mn~+ Bare Metal Cation into the N-H and C-H Bonds of Ammonia and Methane
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Insertion Reaction of Mn~+ Bare Metal Cation into the N-H and C-H Bonds of Ammonia and Methane

机译：Mn〜+裸金属阳离子插入氨和甲烷的N-H和C-H键中的插入反应

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摘要

The Potential Energy Surfaces of the dehydrogenation reaction of NH_3 and CH_4 molecules by the first-row transition metal cations MN~+ (~7S, ~5S) were investigated employing the Density Functional (B3LYP) and the CCSD(T) levels of theory. A close description of the reaction paths leading to three dissociation products was given, including several minima and key transition states. The reactions proceed to give dehydrogenation products by oxidative addition of the metal cation into one of the H-X bonds (X=N,C) and formation of the H-M~+-XH_(n-1), hydrido intermediates, which in these cases are also confirmed to represent stable minima along the quintet surface. Because the spin state of the reactants is different from that of intermediates and products an intersystem crossing is proposed to occur. The binding energies of reaction products were calculated and compared with available experimental data to calibrate the quality of our approach.
机译：利用密度泛函（B3LYP）和CCSD（T）理论水平研究了第一行过渡金属阳离子MN〜+（〜7S，〜5S）对NH_3和CH_4分子进行脱氢反应的势能面。给出了导致三种解离产物的反应路径的详细描述，包括几种最小和关键的过渡态。通过将金属阳离子氧化加成到HX键之一（X = N，C）中并形成HM〜+ -XH_（n-1）氢化中间体来进行反应，从而产生脱氢产物。也被证实代表五重奏表面的稳定最小值。由于反应物的自旋状态不同于中间体和产物的自旋状态，因此建议发生系统间交叉。计算反应产物的结合能，并与可用的实验数据进行比较，以校准我们方法的质量。

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